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12H-Dibenzo[D,G][1,3,2]Dioxaphosphocin, 2,4,8,10-Tetrakis(1,1-Dimethylethyl)-6-Hydroxy-, 6-Oxide, Sodium Salt (1:1)
CAS: 85209-91-2 | C29H43NaO4P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
85209-91-2
Molecular Formula:
C29H43NaO4P
Molecular Mass:
509.62 g/mol
Names and Synonyms:
12H-Dibenzo[D,G][1,3,2]Dioxaphosphocin, 2,4,8,10-Tetrakis(1,1-Dimethylethyl)-6-Hydroxy-, 6-Oxide, Sodium Salt (1:1)
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt (1:1)
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt
Sodium 2,2′-methylenebis(4,6-di-tert-butylphenyl) phosphate
Mark NA 11
NA 11
Mark NA 11UF
ADK Stab NA 11
ADK Stab NA 11UY
NA 11UF
2,2′-Methylenebis(4,6-di-tert-butylphenol) phosphate sodium salt
NA 11UY
ADK Stab NA 11SF
ADK Stab NA 11UH
NA 11UH
NA 40
NA 40 (nucleating agent)
Amfine NA 11
ADK Stab NA 11UF
ADK 11
NA 11SF
Irgastab NA 11
Clearlite NU 011
Eustab NA 11
NP 508
TMP 1 (nucleating agent)
TMP 1
ADK Stab NA 27
2,2′-Methylenebis(4,6-di-tert-butylphenyl)phosphate sodium salt
NA 11A
Adeka NA 11
ADK Stab M 701
2,4,8,10-Tetra(tert-butyl)-6-hydroxy-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxide sodium salt
NA 27
NP 58
Identifiers:
SMILES:
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Na]
InChI:
InChI=1S/C29H43O4P.Na/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 509.62 g/mol | CAS Common Chemistry |
| 509.62300000000033 g/mol | RDKit | |
| 509.279665766 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P1(O)OC=2C(=CC(=CC2C(C)(C)C)C(C)(C)C)CC3=CC(=CC(=C3O1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H43O4P.Na/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31); | CAS Common Chemistry |
| InChI Key | InChIKey=MAZWCKFAMIYKKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 7.95820000000001 | RDKit |
| Molar Refractivity | 147.32529999999983 | RDKit |
